Dear Charles,
I was trying to combine the 20 lowest total energy water-refined structures
into one ensemble to submit to the pdb. I put them all into one directory below
and tried to run ens2pdb, but get errors (below).
would you have any pointers?
Best,
Mark
[TomCatVI:ZF53/Cyana2Xplor_Zn_auto_20231103_9/ensemble] markkelly%
/Applications/xplor-nih-3.5/bin/ens2pdb wrefine_Zn_cs_*.sa > toSubmit.pdb
found 20 ensembles of size 1
Traceback (most recent call last):
File "<string>", line 1, in <module>
File "/Applications/xplor-nih-3.5/python/xplorInit.py", line 137, in execfile
exec(code, globals, locals)
File "/Applications/xplor-nih-3.5/bin/ens2pdb", line 177, in <module>
protocol.loadPDB(sortedEnsembleFiles[memberIndex],
File "/Applications/xplor-nih-3.5/python/protocol.py", line 664, in loadPDB
ret=initCoords(string=pdbEntry,model=model,verbose=verbose,
File "/Applications/xplor-nih-3.5/python/trace.py", line 220, in func_wrapper
return func(*args, **kwargs)
File "/Applications/xplor-nih-3.5/python/protocol.py", line 926, in initCoords
raise Exception("too many unreadable ATOM entries: %d" %
Exception: too many unreadable ATOM entries: 1399
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